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(+)-1-Phenylpropylamine
CAS: 3082-64-2 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3082-64-2
Molecular Formula:
C9H13N
Molecular Weight:
135.20999999999998 g/mol
Names and Synonyms:
(+)-1-Phenylpropylamine
(R)-1-Phenylpropan-1-amine
(R)-α-Ethylbenzylamine
(1R)-1-Phenylpropan-1-amine
Benzenemethanamine, α-ethyl-, (αR)-
Benzylamine, α-ethyl-, (R)-(+)-
Benzenemethanamine, α-ethyl-, (R)-
Benzylamine, α-ethyl-, d-
(αR)-α-Ethylbenzenemethanamine
(+)-α-Phenylpropylamine
(R)-(+)-α-Phenyl-1-propylamine
(+)-1-Ethylbenzylamine
(R)-(+)-1-Phenyl-1-propylamine
(+)-1-Phenylpropylamine
(R)-α-Phenylpropylamine
(R)-1-Phenylpropylamine
(R)-α-Ethylbenzylamine
(R)-(+)-1-Phenylpropylamine
(1R)-1-Phenylpropylamine
(R)-1-Phenyl-1-propanamine
(+)-((R)-1-Phenylpropyl)amine
(1R)-1-Phenylpropan-1-amine
(R)-(+)-α-Ethylbenzylamine
(R)-1-Phenylpropanamine
Identifiers:
SMILES:
CC[C@@H](N)c1ccccc1
InChI:
InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0964 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-boiling-point | 100 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | NC(C=1C=CC=CC1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AQFLVLHRZFLDDV-SECBINFHSA-N None | Legacy Database |
| cas-name | (+)-1-Phenylpropylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.66140000000002 | RDKit |
